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H7U
H7U
Name:2-methoxy-9-(piperidin-4-ylmethylsulfanyl)-7-propan-2-yloxy-acridine
Formula:C23 H28 N2 O2 S
SMILES:COc1ccc2nc3ccc(OC(C)C)cc3c(SCC4CCNCC4)c2c1
InChi:InChI=1S/C23H28N2O2S/c1-15(2)27-18-5-7-22-20(13-18)23(28-14-16-8-10-24-11-9-16)19-12-17(26-3)4-6-21(19)25-22/h4-7,12-13,15-16,24H,8-11,14H2,1-3H3
Definition date:2020-11-24
Last modified:2021-11-12
Release date:2021-11-17
Identifier:2-methoxy-9-(piperidin-4-ylmethylsulfanyl)-7-propan-2-yloxy-acridine
5VX
5VX
Name:1-[6-[3-(dimethylcarbamoyl)phenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
Formula:C19 H15 F3 N4 O3
SMILES:CN(C)C(=O)c1cccc(c1)c2cccc(n2)n3ncc(C(O)=O)c3C(F)(F)F
InChi:InChI=1S/C19H15F3N4O3/c1-25(2)17(27)12-6-3-5-11(9-12)14-7-4-8-15(24-14)26-16(19(20,21)22)13(10-23-26)18(28)29/h3-10H,1-2H3,(H,28,29)
Definition date:2021-07-14
Last modified:2021-11-12
Release date:2021-11-17
Identifier:1-[6-[3-(dimethylcarbamoyl)phenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
H7X
H7X
Name:2,7-dimethoxy-9-(piperidin-4-ylmethylsulfanyl)acridine-4-carboxylic acid
Formula:C22 H24 N2 O4 S
SMILES:COc1ccc2nc3c(cc(OC)cc3c(SCC4CCNCC4)c2c1)C(O)=O
InChi:InChI=1S/C22H24N2O4S/c1-27-14-3-4-19-16(9-14)21(29-12-13-5-7-23-8-6-13)17-10-15(28-2)11-18(22(25)26)20(17)24-19/h3-4,9-11,13,23H,5-8,12H2,1-2H3,(H,25,26)
Definition date:2020-11-24
Last modified:2021-11-12
Release date:2021-11-17
Identifier:2,7-dimethoxy-9-(piperidin-4-ylmethylsulfanyl)acridine-4-carboxylic acid
5X9
5X9
Name:1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]-5-[(1~{R},2~{R})-2-(1-methyl-1,2,3-triazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
Formula:C25 H24 N6 O3
SMILES:CN(C)C(=O)c1cccc(c1)c2cccc(c2)n3ncc(C(O)=O)c3[CH]4C[CH]4c5cn(C)nn5
InChi:InChI=1S/C25H24N6O3/c1-29(2)24(32)17-8-4-6-15(10-17)16-7-5-9-18(11-16)31-23(21(13-26-31)25(33)34)20-12-19(20)22-14-30(3)28-27-22/h4-11,13-14,19-20H,12H2,1-3H3,(H,33,34)/t19-,20-/m1/s1
Definition date:2021-07-14
Last modified:2021-11-12
Release date:2021-11-17
Identifier:1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]-5-[(1~{R},2~{R})-2-(1-methyl-1,2,3-triazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
4IQ
4IQ
Name:4-[2-[4-[(4-methylphenyl)methyl]-1,1-bis(oxidanylidene)-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide
Formula:C19 H25 N3 O4 S2
SMILES:Cc1ccc(CN2CC[S](=O)(=O)N(CCc3ccc(cc3)[S](N)(=O)=O)C2)cc1
InChi:InChI=1S/C19H25N3O4S2/c1-16-2-4-18(5-3-16)14-21-12-13-27(23,24)22(15-21)11-10-17-6-8-19(9-7-17)28(20,25)26/h2-9H,10-15H2,1H3,(H2,20,25,26)
Definition date:2021-07-02
Last modified:2021-11-12
Release date:2021-11-17
Identifier:4-[2-[4-[(4-methylphenyl)methyl]-1,1-bis(oxidanylidene)-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide
6IH
6IH
Name:4,5-dimethoxy-2-nitro benzyme S-adenosyl-methionine
Formula:C23 H30 N7 O9 S
SMILES:COc1cc(C[S+](CC[CH](N)C(O)=O)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)c(cc1OC)[N+]([O-])=O
InChi:InChI=1S/C23H29N7O9S/c1-37-14-5-11(13(30(35)36)6-15(14)38-2)7-40(4-3-12(24)23(33)34)8-16-18(31)19(32)22(39-16)29-10-28-17-20(25)26-9-27-21(17)29/h5-6,9-10,12,16,18-19,22,31-32H,3-4,7-8,24H2,1-2H3,(H2-,25,26,27,33,34)/p+1/t12-,16-,18-,19-,22-,40-/m1/s1
Definition date:2021-07-28
Last modified:2021-11-12
Release date:2021-11-17
Identifier:[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[(3~{R})-3-azanyl-4-oxidanyl-4-oxidanylidene-butyl]-[(4,5-dimethoxy-2-nitro-phenyl)methyl]sulfanium
6IO
6IO
Name:~{N}1,~{N}4-bis[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine
Formula:C16 H16 F6 N6
SMILES:FC(F)(F)c1nccc(N[CH]2CC[CH](CC2)Nc3ccnc(n3)C(F)(F)F)n1
InChi:InChI=1S/C16H16F6N6/c17-15(18,19)13-23-7-5-11(27-13)25-9-1-2-10(4-3-9)26-12-6-8-24-14(28-12)16(20,21)22/h5-10H,1-4H2,(H,23,25,27)(H,24,26,28)/t9-,10+
Definition date:2021-08-02
Last modified:2021-11-12
Release date:2021-11-17
Identifier:~{N}1,~{N}4-bis[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine
6IT
6IT
Name:~{N}1-(3-chloranyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-~{N}4-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine
Formula:C16 H16 Cl F3 N8
SMILES:FC(F)(F)c1nccc(N[CH]2CC[CH](CC2)Nc3ccc4nnc(Cl)n4n3)n1
InChi:InChI=1S/C16H16ClF3N8/c17-15-26-25-13-6-5-12(27-28(13)15)23-10-3-1-9(2-4-10)22-11-7-8-21-14(24-11)16(18,19)20/h5-10H,1-4H2,(H,23,27)(H,21,22,24)/t9-,10+
Definition date:2021-08-02
Last modified:2021-11-12
Release date:2021-11-17
Identifier:~{N}1-(3-chloranyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-~{N}4-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine
07Y
07Y
Name:(2S,3R,4R,5R)-2-(hydroxymethyl)-5-(4-nitrophenoxy)oxolane-3,4-diol
Formula:C11 H13 N O7
SMILES:OC[CH]1O[CH](Oc2ccc(cc2)[N+]([O-])=O)[CH](O)[CH]1O
InChi:InChI=1S/C11H13NO7/c13-5-8-9(14)10(15)11(19-8)18-7-3-1-6(2-4-7)12(16)17/h1-4,8-11,13-15H,5H2/t8-,9-,10+,11-/m0/s1
Definition date:2021-06-07
Last modified:2021-11-12
Release date:2021-11-17
Identifier:(2~{S},3~{R},4~{R},5~{R})-2-(hydroxymethyl)-5-(4-nitrophenoxy)oxolane-3,4-diol
08U
08U
Name:2-bromanyl-N-[(2S,3R,4R,5S)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]ethanamide
Formula:C7 H12 Br N O5
SMILES:OC[CH]1O[CH](NC(=O)CBr)[CH](O)[CH]1O
InChi:InChI=1S/C7H12BrNO5/c8-1-4(11)9-7-6(13)5(12)3(2-10)14-7/h3,5-7,10,12-13H,1-2H2,(H,9,11)/t3-,5-,6+,7-/m0/s1
Definition date:2021-06-07
Last modified:2021-11-12
Release date:2021-11-17
Identifier:2-bromanyl-~{N}-[(2~{S},3~{R},4~{R},5~{S})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]ethanamide
09X
09X
Name:2-bromanyl-N-[(2R,3R,4R,5S}-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]ethanamide
Formula:C7 H12 Br N O5
SMILES:OC[CH]1O[CH](NC(=O)CBr)[CH](O)[CH]1O
InChi:InChI=1S/C7H12BrNO5/c8-1-4(11)9-7-6(13)5(12)3(2-10)14-7/h3,5-7,10,12-13H,1-2H2,(H,9,11)/t3-,5-,6+,7+/m0/s1
Definition date:2021-06-07
Last modified:2021-11-12
Release date:2021-11-17
Identifier:2-bromanyl-~{N}-[(2~{R},3~{R},4~{R},5~{S})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]ethanamide
8IU
8IU
Name:(3R)-N,N-dimethyl-1-[(8S)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-amine
Formula:C18 H21 N5
SMILES:CN(C)C1CCN(C1)c1cc(nc2ccnn12)c1ccccc1
InChi:InChI=1S/C18H21N5/c1-21(2)15-9-11-22(13-15)18-12-16(14-6-4-3-5-7-14)20-17-8-10-19-23(17)18/h3-8,10,12,15H,9,11,13H2,1-2H3/t15-/m1/s1
Definition date:2021-09-20
Last modified:2021-11-12
Release date:2021-11-17
Identifier:(3R)-N,N-dimethyl-1-[(8S)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-amine
8IX
8IX
Name:N-[(1r,3R,5S,7R)-3,5-dimethyltricyclo[3.3.1.1~3,7~]decane-1-carbonyl]-D-phenylalanine
Formula:C22 H29 N O3
SMILES:O=C(O)C(Cc1ccccc1)NC(=O)C12CC3(C)CC(CC(C)(C1)C3)C2
InChi:InChI=1S/C22H29NO3/c1-20-9-16-10-21(2,12-20)14-22(11-16,13-20)19(26)23-17(18(24)25)8-15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3,(H,23,26)(H,24,25)/t16-,17-,20+,21-,22-/m1/s1
Definition date:2021-09-20
Last modified:2021-11-12
Release date:2021-11-17
Identifier:N-[(1r,3R,5S,7R)-3,5-dimethyltricyclo[3.3.1.1~3,7~]decane-1-carbonyl]-D-phenylalanine
RWB
RWB
Name:dodecaethylene glycol monomethyl ether
Formula:C25 H52 O13
SMILES:COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
InChi:InChI=1S/C25H52O13/c1-27-4-5-29-8-9-31-12-13-33-16-17-35-20-21-37-24-25-38-23-22-36-19-18-34-15-14-32-11-10-30-7-6-28-3-2-26/h26H,2-25H2,1H3
Synonyms:PEG-MME fragment n=12
Definition date:2020-10-27
Last modified:2021-11-12
Release date:2021-11-17
Identifier:2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
GZX
GZX
Name:(1~{S},3~{S},7~{S},10~{R},11~{S},12~{S},16~{R})-8,8,10,12,16-pentamethyl-3-[(~{E})-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(oxidanyl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
Formula:C27 H42 N2 O5 S
SMILES:C[CH]1CCC[C]2(C)O[CH]2C[CH](NC(=O)C[CH](O)C(C)(C)C(=O)[CH](C)[CH]1O)C(C)=Cc3csc(C)n3
InChi:InChI=1S/C27H42N2O5S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)29-23(31)13-21(30)26(5,6)25(33)17(3)24(15)32/h11,14-15,17,20-22,24,30,32H,8-10,12-13H2,1-7H3,(H,29,31)/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1
Synonyms:Ixabepilone
Definition date:2020-10-19
Last modified:2021-11-09
Release date:2021-03-24
Identifier:(1~{S},3~{S},7~{S},10~{R},11~{S},12~{S},16~{R})-8,8,10,12,16-pentamethyl-3-[(~{E})-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(oxidanyl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
XRD
XRD
Name:Clobetasol propionate
Formula:C25 H32 Cl F O5
SMILES:C1=CC(C=C3C1(C)C2(C(CC4(C(C2CC3)CC(C4(OC(CC)=O)C(CCl)=O)C)C)O)F)=O
InChi:InChI=1S/C25H32ClFO5/c1-5-21(31)32-25(20(30)13-26)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,27)19(29)12-23(18,25)4/h8-9,11,14,17-19,29H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/m0/s1
Synonyms:(8alpha,11beta,14beta,16alpha,17alpha)-21-chloro-9-fluoro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-dien-17-yl propanoate
Definition date:2021-01-07
Last modified:2021-11-08
Release date:2021-10-27
Identifier:(8alpha,11beta,14beta,16alpha,17alpha)-21-chloro-9-fluoro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-dien-17-yl propanoate
WVA
WVA
Name:1'-{[5-(aminomethyl)-1-(4,4,4-trifluorobutyl)-1H-benzimidazol-2-yl]methyl}-6'-fluorospiro[cyclopropane-1,3'-indol]-2'(1'H)-one
Formula:C23 H22 F4 N4 O
SMILES:C(n2c(nc1cc(CN)ccc12)CN5C(C3(CC3)c4ccc(F)cc45)=O)CCC(F)(F)F
InChi:InChI=1S/C23H22F4N4O/c24-15-3-4-16-19(11-15)31(21(32)22(16)7-8-22)13-20-29-17-10-14(12-28)2-5-18(17)30(20)9-1-6-23(25,26)27/h2-5,10-11H,1,6-9,12-13,28H2
Synonyms:Sisunatovir
Definition date:2020-11-17
Last modified:2021-11-08
Release date:2021-04-21
Identifier:1'-{[5-(aminomethyl)-1-(4,4,4-trifluorobutyl)-1H-benzimidazol-2-yl]methyl}-6'-fluorospiro[cyclopropane-1,3'-indol]-2'(1'H)-one
TUH
TUH
Name:5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(1-methyl-1H-indol-5-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
Formula:C20 H20 N4 O3
SMILES:O=C1N(C(=NN1)c2c(O)cc(O)c(c2)C(C)C)c4cc3ccn(c3cc4)C
InChi:InChI=1S/C20H20N4O3/c1-11(2)14-9-15(18(26)10-17(14)25)19-21-22-20(27)24(19)13-4-5-16-12(8-13)6-7-23(16)3/h4-11,25-26H,1-3H3,(H,22,27)
Synonyms:Ganetespib
Definition date:2011-10-07
Last modified:2021-11-08
Release date:2012-09-14
Identifier:5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(1-methyl-1H-indol-5-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
V8P
V8P
Name:(3R)-N-[(2S,3R)-1-(alpha-D-galactopyranosyloxy)-3-hydroxyheptadecan-2-yl]-3-hydroxyheptadecanamide
Formula:C40 H79 N O9
SMILES:C(CCCCCCCCCCCCC(C(COC1C(C(O)C(C(O1)CO)O)O)NC(=O)CC(CCCCCCCCCCCCCC)O)O)C
InChi:InChI=1S/C40H79NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(43)29-36(45)41-33(31-49-40-39(48)38(47)37(46)35(30-42)50-40)34(44)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-35,37-40,42-44,46-48H,3-31H2,1-2H3,(H,41,45)/t32-,33+,34-,35-,37+,38+,39-,40+/m1/s1
Definition date:2020-07-17
Last modified:2021-11-05
Release date:2021-11-10
Identifier:(3R)-N-[(2S,3R)-1-(alpha-D-galactopyranosyloxy)-3-hydroxyheptadecan-2-yl]-3-hydroxyheptadecanamide
WTD
WTD
Name:2-(2,6-difluorophenyl)-5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-3,6-dihydropyrimidine-4-carboxamide
Formula:C20 H17 F2 N3 O5
SMILES:COc3cc(CCNC(C2=C(C(=O)N=C(c1c(cccc1F)F)N2)O)=O)ccc3O
InChi:InChI=1S/C20H17F2N3O5/c1-30-14-9-10(5-6-13(14)26)7-8-23-19(28)16-17(27)20(29)25-18(24-16)15-11(21)3-2-4-12(15)22/h2-6,9,26-27H,7-8H2,1H3,(H,23,28)(H,24,25,29)
Definition date:2020-11-10
Last modified:2021-11-05
Release date:2021-11-10
Identifier:2-(2,6-difluorophenyl)-5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-3,6-dihydropyrimidine-4-carboxamide
WTG
WTG
Name:2-(2-fluorophenyl)-5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-3,6-dihydropyrimidine-4-carboxamide
Formula:C20 H18 F N3 O5
SMILES:c3c(c(OC)cc(CCNC(=O)C2=C(O)C(=O)N=C(c1c(cccc1)F)N2)c3)O
InChi:InChI=1S/C20H18FN3O5/c1-29-15-10-11(6-7-14(15)25)8-9-22-19(27)16-17(26)20(28)24-18(23-16)12-4-2-3-5-13(12)21/h2-7,10,25-26H,8-9H2,1H3,(H,22,27)(H,23,24,28)
Definition date:2020-11-10
Last modified:2021-11-05
Release date:2021-11-10
Identifier:2-(2-fluorophenyl)-5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-3,6-dihydropyrimidine-4-carboxamide
WTM
WTM
Name:2-(2-fluorophenyl)-5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-1,6-dihydropyrimidine-4-carboxamide
Formula:C19 H17 F N4 O4
SMILES:C=1(NC(=O)C(=C(N=1)C(=O)NCCc2cc(OC)ncc2)O)c3ccccc3F
InChi:InChI=1S/C19H17FN4O4/c1-28-14-10-11(6-8-21-14)7-9-22-18(26)15-16(25)19(27)24-17(23-15)12-4-2-3-5-13(12)20/h2-6,8,10,25H,7,9H2,1H3,(H,22,26)(H,23,24,27)
Definition date:2020-11-10
Last modified:2021-11-05
Release date:2021-11-10
Identifier:2-(2-fluorophenyl)-5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-1,6-dihydropyrimidine-4-carboxamide
WCM
WCM
Name:(2S)-2-amino-3-(biphenyl-4-yl)-N-methyl-N-[(2S)-1-oxopropan-2-yl]propanamide (non-preferred name)
Formula:C19 H22 N2 O3
SMILES:C(C(Cc2ccc(c1ccccc1)cc2)N)(N(C(C)C(O)=O)C)=O
InChi:InChI=1S/C19H22N2O3/c1-13(19(23)24)21(2)18(22)17(20)12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-11,13,17H,12,20H2,1-2H3,(H,23,24)/t13-,17-/m0/s1
Definition date:2020-10-13
Last modified:2021-11-05
Release date:2021-11-10
Identifier:(2S)-2-{[(2S)-2-amino-3-(biphenyl-4-yl)propanoyl](methyl)amino}propanoic acid (non-preferred name)
ZFS
ZFS
Name:N-methyl-4-[4-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]pyridine-2-carboxamide
Formula:C21 H17 F3 N4 O3
SMILES:O=C(NC)c1cc(Oc2ccc(NC(=O)Nc3cc(ccc3)C(F)(F)F)cc2)ccn1
InChi:InChI=1S/C21H17F3N4O3/c1-25-19(29)18-12-17(9-10-26-18)31-16-7-5-14(6-8-16)27-20(30)28-15-4-2-3-13(11-15)21(22,23)24/h2-12H,1H3,(H,25,29)(H2,27,28,30)
Definition date:2021-04-19
Last modified:2021-11-05
Release date:2021-11-10
Identifier:N-methyl-4-[4-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]pyridine-2-carboxamide
ZGD
ZGD
Name:N-(3,5-dichloro-4-{[6-(methylamino)pyrimidin-4-yl]oxy}phenyl)-N'-[3-(trifluoromethyl)phenyl]urea
Formula:C19 H14 Cl2 F3 N5 O2
SMILES:CNc1cc(Oc2c(Cl)cc(NC(=O)Nc3cc(ccc3)C(F)(F)F)cc2Cl)ncn1
InChi:InChI=1S/C19H14Cl2F3N5O2/c1-25-15-8-16(27-9-26-15)31-17-13(20)6-12(7-14(17)21)29-18(30)28-11-4-2-3-10(5-11)19(22,23)24/h2-9H,1H3,(H,25,26,27)(H2,28,29,30)
Definition date:2021-04-19
Last modified:2021-11-05
Release date:2021-11-10
Identifier:N-(3,5-dichloro-4-{[6-(methylamino)pyrimidin-4-yl]oxy}phenyl)-N'-[3-(trifluoromethyl)phenyl]urea

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PDB entries from 2024-07-10

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